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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:56 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030771

Secondary Accession Numbers

HMDB30771

Metabolite Identification

Common Name

6alpha-Hydroxyphaseollin

Description

6alpha-Hydroxyphaseollin belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. 6alpha-Hydroxyphaseollin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 6alpha-hydroxyphaseollin has been detected, but not quantified in, several different foods, such as common beans, green beans, pulses, soy beans, and yellow wax beans. This could make 6alpha-hydroxyphaseollin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061305292D          

 25 29  0  0  0  0            999 V2000
    8.0027    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    0.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  6  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

HMDB0030771
     RDKit          3D
6alpha-Hydroxyphaseollin
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.4338    0.6509    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.3063    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657   -1.6907    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596    0.1160   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    0.3481   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.2008   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.4277   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.2732   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.1211    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -0.3558    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.1973    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.4275    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.1925    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.4192    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.3021    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    0.3567    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.2873    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.0047    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -0.0614   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5142   -0.3532   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.1536   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4404   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.5063   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.8028   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    0.4530   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336    0.2112    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.7172    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    1.6761    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861   -1.7709   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -1.7894    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -2.4833    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    0.2388   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    0.6588   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.7415   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -0.6726    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -1.7368    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.2768    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.4648    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -0.1738    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0221   -0.5173    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    0.0944   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    0.6133   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    1.8369   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 12  2  1  0
 24 13  1  0
 11  6  1  0
 23 17  1  0
 25  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
M  END


  Mrv0541 05061305292D          

 25 29  0  0  0  0            999 V2000
    8.0027    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    0.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  6  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030771

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=CC3=C(OC4C5=C(OCC34O)C=C(O)C=C5)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-17-14(9-15(11)25-19)20(22)10-23-16-8-12(21)3-4-13(16)18(20)24-17/h3-9,18,21-22H,10H2,1-2H3

> <INCHI_KEY>
KVUZVBGGLCNPQI-UHFFFAOYSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.3539

> <EXACT_MASS>
338.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.757187198279276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.9123376819999995

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.015045890576696

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.413323383916369

> <JCHEM_PKA_STRONGEST_BASIC>
-4.118962689599624

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
92.07920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030771
     RDKit          3D
6alpha-Hydroxyphaseollin
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.4338    0.6509    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.3063    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657   -1.6907    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596    0.1160   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    0.3481   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.2008   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.4277   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.2732   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.1211    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -0.3558    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.1973    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.4275    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.1925    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.4192    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.3021    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    0.3567    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.2873    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.0047    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -0.0614   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5142   -0.3532   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.1536   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4404   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.5063   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.8028   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    0.4530   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336    0.2112    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.7172    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    1.6761    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861   -1.7709   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -1.7894    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -2.4833    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    0.2388   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    0.6588   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.7415   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -0.6726    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -1.7368    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.2768    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.4648    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -0.1738    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0221   -0.5173    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    0.0944   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    0.6133   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    1.8369   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 12  2  1  0
 24 13  1  0
 11  6  1  0
 23 17  1  0
 25  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.938   2.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.891   0.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.805   4.356   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.341   4.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.159   4.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.466   3.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.493   4.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.993   1.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.389   1.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.928   0.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.800   3.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.131   2.971   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.204   3.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.082   2.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.748   2.356   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.529   1.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.134   3.986   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.740   3.297   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.413   2.265   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.602   2.021   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.405   2.863   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.593   0.842   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.392   0.528   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.687   4.512   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.054   1.541   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3    4   12                                                       
CONECT    4    3   13                                                       
CONECT    5    6   11                                                       
CONECT    6    5   19                                                       
CONECT    7   11   17                                                       
CONECT    8   12   16                                                       
CONECT    9   14   15                                                       
CONECT   10   20   23                                                       
CONECT   11    5    7   15                                                  
CONECT   12    3    8   21                                                  
CONECT   13    4   16   18                                                  
CONECT   14    9   17   20                                                  
CONECT   15    9   11   25                                                  
CONECT   16    8   13   23                                                  
CONECT   17    7   14   24                                                  
CONECT   18   13   20   24                                                  
CONECT   19    1    2    6   25                                             
CONECT   20   10   14   18   22                                             
CONECT   21   12                                                            
CONECT   22   20                                                            
CONECT   23   10   16                                                       
CONECT   24   17   18                                                       
CONECT   25   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0030771
HETATM    1  C1  UNL     1      -5.434   0.651   1.569  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.714  -0.306   0.626  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.366  -1.691   0.711  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.860   0.116  -0.780  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.797   0.348  -1.516  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.458   0.201  -0.983  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.307   0.428  -1.698  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.044   0.273  -1.144  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.089  -0.121   0.168  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.039  -0.356   0.910  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.294  -0.197   0.343  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.420  -0.427   1.071  1.00  0.00           O  
HETATM   13  C12 UNL     1       1.518  -0.192   0.441  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.082  -1.419   0.097  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.997   0.302   1.749  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.425   0.357   1.692  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.130   0.287   0.476  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.492  -0.005   0.505  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.138  -0.061  -0.711  1.00  0.00           C  
HETATM   20  O4  UNL     1       7.514  -0.353  -0.729  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.506   0.154  -1.918  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.156   0.440  -1.907  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.474   0.506  -0.716  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.047   0.803  -0.614  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.246   0.453  -1.698  1.00  0.00           O  
HETATM   26  H1  UNL     1      -6.434   0.211   1.759  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.923   0.717   2.553  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.498   1.676   1.148  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.186  -1.771  -0.035  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.738  -1.789   1.752  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.633  -2.483   0.453  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.874   0.239  -1.220  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.912   0.659  -2.550  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.441   0.742  -2.744  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.987  -0.673   1.963  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.614  -1.737   0.868  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.547   1.277   1.971  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.778  -0.465   2.549  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.990  -0.174   1.452  1.00  0.00           H  
HETATM   40  H15 UNL     1       8.022  -0.517   0.112  1.00  0.00           H  
HETATM   41  H16 UNL     1       6.077   0.094  -2.856  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.644   0.613  -2.869  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.874   1.837  -0.252  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   12
CONECT    3   29   30   31
CONECT    4    5    5   32
CONECT    5    6   33
CONECT    6    7    7   11
CONECT    7    8   34
CONECT    8    9    9   25
CONECT    9   10   13
CONECT   10   11   11   35
CONECT   11   12
CONECT   13   14   15   24
CONECT   14   36
CONECT   15   16   37   38
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   39
CONECT   19   20   21   21
CONECT   20   40
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   24
CONECT   24   25   43
END

HMDB0030771
     RDKit          3D
6alpha-Hydroxyphaseollin
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.4338    0.6509    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.3063    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657   -1.6907    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596    0.1160   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    0.3481   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.2008   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.4277   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.2732   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.1211    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -0.3558    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.1973    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.4275    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.1925    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.4192    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.3021    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    0.3567    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.2873    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.0047    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -0.0614   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5142   -0.3532   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.1536   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4404   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.5063   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.8028   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    0.4530   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336    0.2112    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.7172    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    1.6761    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861   -1.7709   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -1.7894    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -2.4833    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    0.2388   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    0.6588   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.7415   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -0.6726    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -1.7368    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.2768    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.4648    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -0.1738    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0221   -0.5173    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    0.0944   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    0.6133   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    1.8369   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 12  2  1  0
 24 13  1  0
 11  6  1  0
 23 17  1  0
 25  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6a-Hydroxyphaseollin	Generator
6Α-hydroxyphaseollin	Generator
3,3-Dimethyl-3H,7H-furo[3,2-c:5,4-f']bis[1]benzopyran-6b,10(12BH)-diol, 9ci	HMDB
6a-Hydroxyphaseolin	HMDB
Hydroxyphaseolin	HMDB

Chemical Formula

C₂₀H₁₈O₅

Average Molecular Weight

338.3539

Monoisotopic Molecular Weight

338.115423686

IUPAC Name

6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol

Traditional Name

6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol

CAS Registry Number

34144-10-0

SMILES

CC1(C)OC2=CC3=C(OC4C5=C(OCC34O)C=C(O)C=C5)C=C2C=C1

InChI Identifier

InChI=1S/C20H18O5/c1-19(2)6-5-11-7-17-14(9-15(11)25-19)20(22)10-23-16-8-12(21)3-4-13(16)18(20)24-17/h3-9,18,21-22H,10H2,1-2H3

InChI Key

KVUZVBGGLCNPQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030771)

Cellular substructure

Membrane (HMDB: HMDB0030771)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030771)

Source

Endogenous

Endogenous (HMDB: HMDB0030771)

Plant

Exogenous

Food

Food (HMDB: HMDB0030771)

Pulse

Bean

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0030771)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0030771)

Biological role

fungicide (HMDB: HMDB0030771)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.25	ALOGPS
logP	2.91	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.08 m³·mol⁻¹	ChemAxon
Polarizability	35.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.196	31661259
DarkChem	[M-H]-	180.731	31661259
DeepCCS	[M-2H]-	220.125	30932474
DeepCCS	[M+Na]+	195.36	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.2	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6alpha-Hydroxyphaseollin	CC1(C)OC2=CC3=C(OC4C5=C(OCC34O)C=C(O)C=C5)C=C2C=C1	4186.1	Standard polar	33892256
6alpha-Hydroxyphaseollin	CC1(C)OC2=CC3=C(OC4C5=C(OCC34O)C=C(O)C=C5)C=C2C=C1	2715.4	Standard non polar	33892256
6alpha-Hydroxyphaseollin	CC1(C)OC2=CC3=C(OC4C5=C(OCC34O)C=C(O)C=C5)C=C2C=C1	3083.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6alpha-Hydroxyphaseollin,1TMS,isomer #1	CC1(C)C=CC2=CC3=C(C=C2O1)C1(O[Si](C)(C)C)COC2=CC(O)=CC=C2C1O3	2895.8	Semi standard non polar	33892256
6alpha-Hydroxyphaseollin,1TMS,isomer #2	CC1(C)C=CC2=CC3=C(C=C2O1)C1(O)COC2=CC(O[Si](C)(C)C)=CC=C2C1O3	2943.8	Semi standard non polar	33892256
6alpha-Hydroxyphaseollin,2TMS,isomer #1	CC1(C)C=CC2=CC3=C(C=C2O1)C1(O[Si](C)(C)C)COC2=CC(O[Si](C)(C)C)=CC=C2C1O3	2922.2	Semi standard non polar	33892256
6alpha-Hydroxyphaseollin,1TBDMS,isomer #1	CC1(C)C=CC2=CC3=C(C=C2O1)C1(O[Si](C)(C)C(C)(C)C)COC2=CC(O)=CC=C2C1O3	3153.2	Semi standard non polar	33892256
6alpha-Hydroxyphaseollin,1TBDMS,isomer #2	CC1(C)C=CC2=CC3=C(C=C2O1)C1(O)COC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1O3	3190.3	Semi standard non polar	33892256
6alpha-Hydroxyphaseollin,2TBDMS,isomer #1	CC1(C)C=CC2=CC3=C(C=C2O1)C1(O[Si](C)(C)C(C)(C)C)COC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1O3	3392.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6alpha-Hydroxyphaseollin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0719000000-cf3c2e08ef3bd2364382	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6alpha-Hydroxyphaseollin GC-MS (2 TMS) - 70eV, Positive	splash10-00xr-9421800000-24030aa0a1bd1bf04638	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6alpha-Hydroxyphaseollin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 10V, Positive-QTOF	splash10-000i-0119000000-9d0e8ebca7f968413587	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 20V, Positive-QTOF	splash10-000i-2179000000-f30cc34b053beadc9793	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 40V, Positive-QTOF	splash10-0159-3930000000-23c01d50a8c57c7571b6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 10V, Negative-QTOF	splash10-000i-0009000000-f60e3ca95575fcd65339	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 20V, Negative-QTOF	splash10-000i-0029000000-e6e1cf7fd10e01016945	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 40V, Negative-QTOF	splash10-0gk9-0291000000-ad33ac8b7e4d4ad274b1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 10V, Positive-QTOF	splash10-000i-0009000000-2b8ef97f349df851f3ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 20V, Positive-QTOF	splash10-000i-0029000000-d05b5990aa58cc0a95ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 40V, Positive-QTOF	splash10-00s2-1495000000-29b08f31042c3c70b30a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 10V, Negative-QTOF	splash10-000i-0009000000-fba49930c01349472a4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 20V, Negative-QTOF	splash10-000i-0009000000-1fd324b854bd3d9f5ddc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxyphaseollin 40V, Negative-QTOF	splash10-05tr-0149000000-711f552084263e83749e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002706

KNApSAcK ID

C00020214

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751081

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

6alpha-Hydroxyphaseollin → 3,4,5-trihydroxy-6-({1-hydroxy-6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,7,9,14(19),15,17-heptaen-17-yl}oxy)oxane-2-carboxylic acid	details

Showing metabocard for 6alpha-Hydroxyphaseollin (HMDB0030771)

MOL for HMDB0030771 (6alpha-Hydroxyphaseollin)

3D MOL for HMDB0030771 (6alpha-Hydroxyphaseollin)

3D SDF for HMDB0030771 (6alpha-Hydroxyphaseollin)

3D-SDF for HMDB0030771 (6alpha-Hydroxyphaseollin)

PDB for HMDB0030771 (6alpha-Hydroxyphaseollin)

3D PDB for HMDB0030771 (6alpha-Hydroxyphaseollin)

SMILES for HMDB0030771 (6alpha-Hydroxyphaseollin)

INCHI for HMDB0030771 (6alpha-Hydroxyphaseollin)

Structure for HMDB0030771 (6alpha-Hydroxyphaseollin)

3D Structure for HMDB0030771 (6alpha-Hydroxyphaseollin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions